ChemSpider 2D Image | Diethyl [(E)-2-ethoxyvinyl]phosphonate | C8H17O4P

Diethyl [(E)-2-ethoxyvinyl]phosphonate

  • Molecular FormulaC8H17O4P
  • Average mass208.192 Da
  • Monoisotopic mass208.086441 Da
  • ChemSpider ID4698468

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2-Ethoxy-vinyl)-phosphonic acid diethyl ester
[(E)-2-Éthoxyvinyl]phosphonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl [(E)-2-ethoxyvinyl]phosphonate [ACD/IUPAC Name]
Diethyl-[(E)-2-ethoxyvinyl]phosphonat [German] [ACD/IUPAC Name]
Phosphonic acid, P-[(E)-2-ethoxyethenyl]-, diethyl ester [ACD/Index Name]
(E)-Diethyl (2-ethoxy)vinylphosphonate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 261.9±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.0±3.0 kJ/mol
Flash Point: 126.2±45.4 °C
Index of Refraction: 1.433
Molar Refractivity: 51.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.35
ACD/KOC (pH 5.5): 158.98
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.35
ACD/KOC (pH 7.4): 158.98
Polar Surface Area: 55 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 197.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00775  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.813e+004
       log Kow used: 0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.171E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.40  (KowWin est)
  Log Kaw used:  -4.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3011
   Biowin2 (Non-Linear Model)     :   0.0330
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7304  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5376  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2561
   Biowin6 (MITI Non-Linear Model):   0.1008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2710
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.07 Pa (0.008 mm Hg)
  Log Koa (Koawin est  ): 5.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-006 
       Octanol/air (Koa) model:  2.65E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000102 
       Mackay model           :  0.000225 
       Octanol/air (Koa) model:  2.12E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.1220 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 128.0020 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.087 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.003 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.437500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.619 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.310 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  163.1
      Log Koc:  2.213 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1489  hours   (62.03 days)
    Half-Life from Model Lake : 1.636E+004  hours   (681.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.193           2.1          1000       
   Water     53.5            900          1000       
   Soil      46.2            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 562 hr

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